【摘要】 利用第一原理(first-principles)计算二元合金Fe-Ni、Ni-V及Fe-Cr、Fe-V在不同晶格常数a下的结合能E.并利用这一结果使用最小二乘法拟合该四种二元合金的体弹性模量B.为了验证计算结果,用同样方法计算了Ni-Al合金的晶格常数a,结合能E和体弹性模量B,计算结果与Ni-Al合金的实验结果一致.更多还原

【Abstract】 The cohesive energies E of Fe-Ni,Ni-V and Fe-Cr,Fe-V binary alloys with various lattice constants a were calculated by the first-principles.At the same time we curve fit the bulk modulus B of these binary alloys using the results and least square mothod.To approve the validity of the results,we calculate the lattice constant a、cohesive energy E and bulk modulus B of Ni-Al binary alloy in the same method,the results calculated are consistent with the experimental ones.更多还原